5-(dioctylamino)pentyl 4-hydroxybenzoate

C28H49NO3 — CID 139714334

IUPAC5-(dioctylamino)pentyl 4-hydroxybenzoate
SMILESCCCCCCCCN(CCCCCCCC)CCCCCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C28H49NO3/c1-3-5-7-9-11-14-22-29(23-15-12-10-8-6-4-2)24-16-13-17-25-32-28(31)26-18-20-27(30)21-19-26/h18-21,30H,3-17,22-25H2,1-2H3
InChIKeyNEFICJCKNQDKHI-UHFFFAOYSA-N
MW447.70 g/mol
LogP7.74
Rot. Bonds21

About 5-(dioctylamino)pentyl 4-hydroxybenzoate

5-(dioctylamino)pentyl 4-hydroxybenzoate (PubChem CID 139714334) has the molecular formula C28H49NO3 and a molecular weight of 447.70 g/mol. Its IUPAC name is 5-(dioctylamino)pentyl 4-hydroxybenzoate.

Molecular Properties

Compound Name5-(dioctylamino)pentyl 4-hydroxybenzoate
PubChem CID139714334
Molecular FormulaC28H49NO3
Molecular Weight447.70 g/mol
Exact Mass447.37
IUPAC Name5-(dioctylamino)pentyl 4-hydroxybenzoate
SMILESCCCCCCCCN(CCCCCCCC)CCCCCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C28H49NO3/c1-3-5-7-9-11-14-22-29(23-15-12-10-8-6-4-2)24-16-13-17-25-32-28(31)26-18-20-27(30)21-19-26/h18-21,30H,3-17,22-25H2,1-2H3
InChIKeyNEFICJCKNQDKHI-UHFFFAOYSA-N
XLogP7.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.70
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(diheptylamino)pentyl 4-hydroxybenzoate
CID 139714343
bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate
CID 139956404
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
butane;docosyl 4-hydroxybenzoate
CID 175271638
4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate
CID 54410325
2-[bis(2-hydroxyethyl)amino]ethanol;butyl 4-hydroxybenzoate
CID 158298173
bis[3-[ethyl(tridecyl)amino]propyl] benzene-1,4-dicarboxylate
CID 139953595
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
bis[4-[methyl(tetradecyl)amino]butyl] benzene-1,4-dicarboxylate
CID 139952651
[(E)-octadec-6-enyl] 4-hydroxybenzoate
CID 101322355

Frequently Asked Questions

What is the IUPAC name of 5-(dioctylamino)pentyl 4-hydroxybenzoate?
The IUPAC name of 5-(dioctylamino)pentyl 4-hydroxybenzoate (CID 139714334) is 5-(dioctylamino)pentyl 4-hydroxybenzoate.
What is the SMILES notation for 5-(dioctylamino)pentyl 4-hydroxybenzoate?
The canonical SMILES for 5-(dioctylamino)pentyl 4-hydroxybenzoate is CCCCCCCCN(CCCCCCCC)CCCCCOC(=O)c1ccc(O)cc1.
What is the InChIKey of 5-(dioctylamino)pentyl 4-hydroxybenzoate?
The InChIKey is NEFICJCKNQDKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49NO3/c1-3-5-7-9-11-14-22-29(23-15-12-10-8-6-4-2)24-16-13-17-25-32-28(31)26-18-20-27(30)21-19-26/h18-21,30H,3-17,22-25H2,1-2H3.
What are the key properties of 5-(dioctylamino)pentyl 4-hydroxybenzoate?
5-(dioctylamino)pentyl 4-hydroxybenzoate has a molecular weight of 447.70 g/mol, XLogP of 7.74, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dioctylamino)pentyl 4-hydroxybenzoate is sourced from PubChem (CID 139714334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).